scholarly journals Crystal structure of an unknown solvate of dodecakis(μ2-alaninato-1:2κ2O:N,O)cerium(III)hexanickel(II) aquatris(hydroxido-κO)tris(nitrato-κ2O,O′)cerate(III)

2015 ◽  
Vol 71 (10) ◽  
pp. m183-m184 ◽  
Author(s):  
Stanislav I. Bezzubov ◽  
Vladimir D. Doljenko ◽  
Andrei V. Churakov ◽  
Irina S. Zharinova ◽  
Yuri M. Kiselev
Keyword(s):  
Water Molecule ◽  
Rotation Axis ◽  
Point Group ◽  
Three Dimensional ◽  
Group Symmetry ◽  
Acta Cryst ◽  
Water Solvent ◽  
Dimensional Network ◽  
Metal Organic ◽  
Solvent Molecules

The chiral title compound, [CeNi6(C3H6NO2)12][Ce(NO3)3(OH)3(H2O)], comprises a complex heterometallic Ni/Ce cation and a homonuclear Ce anion. Both the cation and anion exhibit point group symmetry 3. with the CeIIIatom situated on the threefold rotation axis. The cation metal core consists of six NiIIatoms coordinated in a slightly distorted octahedral N2O4configuration by N and O atoms of 12 deprotonated L-alaninate ligands exhibiting both bridging and chelating modes. This metal–organic coordination motif encapsulates one CeIIIatom that shows an icosahedral coordination by the O-donor atoms of the L-alaninate ligands, with Ce—O distances varying in the range 2.455 (5)–2.675 (3) Å. In the anion, the central CeIIIion is bound to three bidentate nitrate ligands, to three hydroxide ligands and to one water molecule, with Ce—O distances in the range 2.6808 (19)–2.741 (2) Å. The H atoms of the coordinating water molecule are disordered over three positions due to its location on a threefold rotation axis. Disorder is also observed in fragments of two L-alaninate ligands, with occupancy ratios of 0.608 (14):0.392 (14) and 0.669 (8):0.331 (8), respectively, for the two sets of sites. In the crystal, the complex cations and anions assemble through O—H...O and N—H...O hydrogen bonds into a three-dimensional network with large voids of approximately 1020 Å3. The contributions of highly disordered ethanol and water solvent molecules to the diffraction data were removed with the SQUEEZE procedure [Spek (2015).Acta Cryst.C71, 9–18]. The given chemical formula and other crystal data do not take into account the unknown amount of these solvent molecules.

scholarly journals Crystal structure of tetrakis(μ3-2-{[1,1-bis(hydroxymethyl)-2-oxidoethyl]iminomethyl}phenolato)tetracopper(II) ethanol monosolvate 2.5-hydrate

2015 ◽  
Vol 71 (5) ◽  
pp. m116-m117
Author(s):  
Weilun Wang ◽  
Jingwen Ran
Keyword(s):  
Rotation Axis ◽  
Point Group ◽  
Solvent Molecule ◽  
Three Dimensional ◽  
Group Symmetry ◽  
Hydrogen Bond Interactions ◽  
Water Solvent ◽  
Phenol Hydroxy Group ◽  
Solvent Molecules ◽  
Hydroxy Groups

The title compound, [Cu4(C11H13NO4)4]·CH3CH2OH·2.5H2O, is an electronically neutral tetranuclear copper(II) complex with a cubane-like Cu4O4core. The complete molecule has point group symmetry 2. The phenol hydroxy group and one of the three alcohol hydroxy groups of each 2-{[tris(hydroxymethyl)methyl]iminomethyl}phenol ligand are deprotonated, while the secondary amine and the other two hydroxy groups remain unchanged. The CuIIatoms in the Cu4O4core are connected by four μ3-O atoms from the deprotonated alcohol hydroxy groups. Each of the pentacoordinated CuIIions has an NO4distorted square-pyramidal environment through coordination to the tridentate Schiff base ligands. The Cu—N/O bond lengths span the range 1.902 (4)–1.955 (4) Å, similar to values reported for related structures. There are O—H...O hydrogen-bond interactions between the complex molecules and the ethanol and water solvent molecules, leading to the formation of a three-dimensional network. The ethanol solvent molecule is disordered about a twofold rotation axis. One of the two independent water molecules is also located on this twofold rotation axis and shows half-occupancy.

scholarly journals Crystal structure of an unknown solvate of bis(tetra-n-butylammonium) [N,N′-(4-trifluoromethyl-1,2-phenylene)bis(oxamato)-κ4O,N,N′,O′]nickelate(II)

2015 ◽  
Vol 71 (6) ◽  
pp. 578-581
Author(s):  
François Eya'ane Meva ◽  
Dieter Schaarschmidt ◽  
Tobias Rüffer
Keyword(s):  
Rotation Axis ◽  
Point Group ◽  
Solvent Molecule ◽  
Three Dimensional ◽  
Group Symmetry ◽  
Acta Cryst ◽  
Coordination Environment ◽  
Dimensional Network ◽  
Square Planar ◽  
The Given

In the title compound, [N(C4H9)4]2[Ni(C11H3F3N2O6)] or [N(n-Bu)4]2[Ni(topbo)] [n-Bu =n-butyl and topbo = 4-trifluoromethyl-1,2-phenylenebis(oxamate)], the Ni2+cation is coordinated by two deprotonated amido N atoms and two carboxylate O atoms, setting up a slightly distorted square-planar coordination environment. The [Ni(topbo]2−anion lies on a twofold rotation axis. Due to an incompatibility with the point-group symmetry of the complete molecule, orientational disorder of the CF3group is observed. The tetrahedral ammonium cations and the anion are linked by weak intermolecular C—H...O and C—H...F hydrogen-bonding interactions into a three-dimensional network. A region of electron density was treated with the SQUEEZE procedure inPLATON[Spek (2015).Acta Cryst. C71, 9–18] following unsuccessful attempts to model it as plausible solvent molecule(s). The given chemical formula and other crystal data do not take into account the unknown solvent molecule.

scholarly journals Crystal structure of di-μ-aqua-μ-(pyrazineN,N′-dioxide)-κ2O:O-bis(diaquasodium) tetraphenylborate dihydrate pyrazineN,N′-dioxide monosolvate

2015 ◽  
Vol 71 (12) ◽  
pp. 1467-1470
Author(s):  
Elaine P. Boron ◽  
Kelsey K. Carter ◽  
Jacqueline M. Knaust
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Rotation Axis ◽  
Point Group ◽  
Three Dimensional ◽  
Group Symmetry ◽  
Coordination Networks ◽  
Dimensional Network ◽  
Solvent Molecules ◽  
Water Ligands

The search for novel lanthanide coordination networks using pyrazineN,N′-dioxide (pzdo, C4H4N2O2) as a structure-directing unit, led to the synthesis and the structure determination of the title compound, [Na2(C4H4N2O2)(H2O)6][B(C6H5)4]2·C4H4N2O2·2H2O. The crystal structure is comprised of discrete [{Na(H2O)2}2(μ-H2O)2(μ-pzdo)]2+cations and tetraphenylborate anions, as well as pzdo and H2O solvent molecules. The dinuclear cation is located about a twofold rotation axis, and the symmetry-related NaIatoms display a distorted square-pyramidal coordination sphere defined by two O atoms of terminal water ligands, two O atoms of bridging water ligands and one O atom of a bridging pzdo ligand. In the crystal, O—H...O hydrogen bonds link the dinuclear cation and solvent pzdo molecules (point-group symmetry -1) into rectangular grid-like layers parallel to thebcplane. Additional C—H...O, O—H...O, C—H...π and O—H...π interactions link the anion and solvent water molecules to the layers. The layers are further linked into a three-dimensional network through a combination of C—H...π and O—H...π hydrogen bonds involving the tetraphenylborate anion.

scholarly journals Crystal structure of tris[4-(dimethylamino)pyridinium] tris(oxalato-κ2O,O′)chromate(III) tetrahydrate

2015 ◽  
Vol 71 (11) ◽  
pp. 1408-1410 ◽  
Author(s):  
Noé Makon ma Houga ◽  
Frédéric Capet ◽  
Justin Nenwa ◽  
Gouet Bebga ◽  
Michel Foulon
Keyword(s):  
Complex Anion ◽  
Crystal Packing ◽  
Rotation Axis ◽  
Point Group ◽  
Three Dimensional ◽  
Group Symmetry ◽  
Dimensional Network ◽  
Distorted Octahedral ◽  
Additional Stabilization ◽  
Pyridinium Cations

In the title hybrid salt, (C7H11N2)3[Cr(C2O4)3]·4H2O, the central CrIIIion of the complex anion (point group symmetry 2) is coordinated by six O atoms from three chelating oxalate(2−) ligands in a slightly distorted octahedral coordination sphere. The Cr—O bond lengths vary from 1.9577 (11) to 1.9804 (11) Å, while the chelate O—Cr—O angles range from 82.11 (6) to 93.41 (5)°. The 4-(dimethylamino)pyridinium cations (one situated in a general position and one on a twofold rotation axis) are protonated at the pyridine N atoms. In the crystal, N—H...O and O—H...O hydrogen bonds link the cations and anions into a three-dimensional network. π–π interactions between the pyridine rings of adjacent cations provide additional stabilization of the crystal packing, with the closest centroid-to-centroid distances being 3.541 (1) and 3.575 (1) Å.

scholarly journals Poly[[tri-μ-aqua-dodecaaquatris(μ3-1-hydroxyethylidene-1,1-diphosphonato)tricalcium(II)tripalladium(II)] pentahydrate]

2014 ◽  
Vol 70 (8) ◽  
pp. m291-m292 ◽  
Author(s):  
Irina P. Kutsenko ◽  
Alexandra N. Kozachkova ◽  
Natalia V. Tsaryk ◽  
Vasily I. Pekhnyo ◽  
Julia A. Rusanova
Keyword(s):  
Rotation Axis ◽  
Point Group ◽  
Three Dimensional ◽  
Group Symmetry ◽  
Water Molecules ◽  
Site Symmetry ◽  
Cation Site ◽  
Disordered Lattice ◽  
Square Planar ◽  
Solvent Molecules

The asymmetric unit of the title compound, {[CaPd{CH3OHC(PO3)2}(H2O)5]·5/3H2O}n, consists of one half of the complex [Pd{CH3OHC(PO3)2}]2−anion (point group symmetrym..), one Ca2+cation [site symmetry (.2.)] that is surrounded by three water molecules (one of which is on the same rotation axis) and by three disordered lattice water molecules. The anions form a trinuclear metallocycle around a crystallographic threefold rotation axis. The cations are related by a twofold rotation axis to form a [Ca2(H2O)10]2+dimer. The slightly distorted square-planar coordination environment of the PdIIatoms in the complex anions is formed by O atoms of the bidentate chelating phosphonate groups of the 1-hydroxyethylidene-1,1-diphosphonate ligands. In the crystal, cations are bound to anions through —Ca—O—P—O— bonds, as well as through O—H...O hydrogen bonds, resulting in a three-dimensional polymer. The structure is completed by five disordered solvent molecules localized in cavities within the framework.

scholarly journals Crystal structure of triaqua(2,6-dimethylpyrazine-κN4)bis(thiocyanato-κN)manganese(II) 2,5-dimethylpyrazine disolvate

2015 ◽  
Vol 71 (12) ◽  
pp. m223-m224 ◽  
Author(s):  
Stefan Suckert ◽  
Susanne Wöhlert ◽  
Inke Jess ◽  
Christian Näther
Keyword(s):  
Crystal Structure ◽  
Rotation Axis ◽  
Complex Molecule ◽  
Three Dimensional ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Acta Cryst ◽  
Dimensional Network ◽  
Entire Complex ◽  
Solvent Molecules

In the crystal structure of the title complex, [Mn(NCS)2(C6H8N2)(H2O)3]·2C6H8N2, the MnIIcation is coordinated by two terminallyN-bonded thiocyanate anions, three water molecules and one 2,6-dimethylpyrazine ligand within a slightly distorted N3O3octahedral geometry; the entire complex molecule is generated by the application of a twofold rotation axis. The asymmetric unit also contains an uncoordinating 2,5-dimethylpyrazine ligand in a general position. Obviously, the coordination to the 2,6-dimethylpyrazine ligand is preferred because coordination to the 2,5-dimethylpyrazine is hindered due to the bulky methyl group proximate to the N atom. The discrete complexes are linked by water-O—H...N(2,6-dimethylpyzazine/2,5-dimethylpyzazine) hydrogen bonding, forming a three-dimensional network. In the crystal, molecules are arranged in a way that cavities are formed in which unspecified, disordered solvent molecules reside. These were modelled employing the SQUEEZE routine inPLATON[Spek (2015).Acta Cryst. C71, 9–18]. The composition of the unit cell does not take into account the presence of the unspecified solvent.

scholarly journals Crystal structure of aquatris(isonicotinamide-κN)bis(thiocyanato-κN)cobalt(II) 2.5-hydrate

2016 ◽  
Vol 72 (9) ◽  
pp. 1263-1266
Author(s):  
Tristan Neumann ◽  
Inke Jess ◽  
Christian Näther
Keyword(s):  
Rotation Axis ◽  
Solvent Molecule ◽  
Three Dimensional ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Solvent Water ◽  
Water Solvent ◽  
Dimensional Network ◽  
Solvent Molecules ◽  
Short Contacts

The asymmetric unit of the title compound, [Co(NCS)2(C6H6N2O)3(H2O)]·2.5H2O, comprises one CoIIcation, three isonicotinamide ligands, two thiocyanate anions, one aqua ligand and two water solvent molecules in general positions, as well as one water solvent molecule that is located on a twofold rotation axis. The CoIIcations are octahedrally coordinated by two terminallyN-bonded thiocyanate anions, one water molecule and three isonicotinamide ligands, each coordinatingviathe pyridine N atom. The discrete complexes are linked by intermolecular O—H...O, N—H...O and N—H...S hydrogen bonding into a three-dimensional network that contains cavities in which the solvent water molecules are located. The latter are linked by further O—H...O hydrogen bonds to the network. There are additional short contacts present in the crystal, indicative of weak C—H...S, C—H...O and C—H...N interactions.

scholarly journals (μ-Methylenediphosphonato-κ4 O,O′:O′′,O′′′)bis[(ethylenediamine-κ2 N,N′)palladium(II)] tetrahydrate

2018 ◽  
Vol 74 (12) ◽  
pp. 1838-1841
Author(s):  
Viktoriya V. Dyakonenko ◽  
Alexandra N. Kozachkova ◽  
Natalia V. Tsaryk ◽  
Vasily I. Pekhnyo ◽  
Ruslan V. Lavryk
Keyword(s):  
Hydrogen Bonds ◽  
Rotation Axis ◽  
Point Group ◽  
Three Dimensional ◽  
Water Layer ◽  
Group Symmetry ◽  
Water Molecules ◽  
Dimensional Network ◽  
Binuclear Molecule ◽  
Square Planar

The title compound, [Pd2(C2H8N2)2(CH2O6P2)]·4H2O, comprises of a binuclear molecule (point group symmetry 2), with a twofold rotation axis running through the central C atom of the methylenediphosphonate (MDP) anion. The PdII atom has a square-planar coordination environment defined by the N atoms of a bidentate ethylenediamine (en) ligand and two O atoms of the bridging MDP anion. In the crystal structure, metal complexes are arranged in layers parallel (001) and are sandwiched between layers containing disordered water molecules of crystallization. Extensive intralayer hydrogen bonds of the type N—H...O in the metal complex layer and O—H...O in the water layer, as well as O—H...O hydrogen bonds between the two types of layers, lead to the formation a three-dimensional network structure. The two lattice water molecules are each equally disordered over two positions.

scholarly journals Crystal structure of [(E)-({2-[3-(2-{(1E)-[(carbamothioylamino)imino]methyl}phenoxy)propoxy]phenyl}methylidene)amino]thiourea with an unknown solvate

2015 ◽  
Vol 71 (7) ◽  
pp. o530-o531 ◽  
Author(s):  
Joel T. Mague ◽  
Shaaban K. Mohamed ◽  
Mehmet Akkurt ◽  
Sabry H. H. Younes ◽  
Mustafa R. Albayati
Keyword(s):  
Crystal Structure ◽  
Unit Cell Volume ◽  
Rotation Axis ◽  
Three Dimensional ◽  
Crystal Data ◽  
Acta Cryst ◽  
Dimensional Network ◽  
Benzene Rings ◽  
Title Molecule ◽  
Solvent Molecules

The title molecule, C19H22N6O2S2, has crystallographically imposedC2symmetry, with the central C atom lying on the rotation axis. The O—C—C—C torsion angle for the central chain is −59.22 (16)° and the dihedral angle between the planes of the benzene rings is 75.20 (7)°. In the crystal, N—H...O and N—H...S interactions link the molecules, forming a three-dimensional network encompassing channels running parallel to thecaxis, which account for about 20% of the unit-cell volume. The contribution to the scattering from the highly disordered solvent molecules in these channels was removed with the SQUEEZE routine [Spek (2015).Acta Cryst. C71, 9–18] inPLATON. The stated crystal data forMr, μetc.do not take these into account.

scholarly journals Synthesis and crystal structure of (1,10-phenanthroline-κ2 N,N′)[2-(1H-pyrazol-1-yl)phenyl-κ2 N 2,C 1]iridium(III) hexafluoridophosphate with an unknown number of solvent molecules

2020 ◽  
Vol 76 (6) ◽  
pp. 803-806
Author(s):  
Juxiang Zeng ◽  
Guodong Tang ◽  
Jun Qian
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Solvent Molecule ◽  
Three Dimensional ◽  
Group Symmetry ◽  
Acta Cryst ◽  
Dimensional Network ◽  
Counter Ions ◽  
Distorted Octahedral ◽  
Solvent Molecules

The cationic complex in the title compound, [Ir(C9H7N2)2(C12H8N2)]PF6, comprises two phenylpyrazole (ppz) cyclometallating ligands and one 1,10-phenanthroline (phen) ancillary ligand. The asymmetric unit consists of one [Ir(ppz)2(phen)]+ cation and one [PF6]− counter-ion. The central IrIII ion is six-coordinated by two N atoms and two C atoms from the two ppz ligands as well as by two N atoms from the phen ligand within a distorted octahedral C2N4 coordination set. In the crystal structure, the [Ir(ppz)2(phen)]+ cations and PF6 − counter-ions are connected with each other through weak intermolecular C—H...F hydrogen bonds. Additional C—H...π interactions between the rings of neighbouring cations consolidate the three-dimensional network. Electron density associated with additional disordered solvent molecules inside cavities of the structure was removed with the SQUEEZE procedure in PLATON [Spek (2015). Acta Cryst. C71, 9–18]. The given chemical formula and other crystal data do not take into account the unknown solvent molecule(s). The title compound has a different space-group symmetry (C2/c) from its solvatomorph (P21/c) comprising 1.5CH2Cl2 solvent molecules per ion pair.

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